Molecule card · MolClass #47291
17388220
17388220: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17388220Mitochondrial Fusion · compound_name
- MolClass ID
- 47291
- InChIKey
- LLQNPEYESAHQLS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc2cc(c(O)nc12)C(c4nnnn4(Cc3ccccc3))N6CCCc5ccccc56
- Standard InChI
- InChI=1S/C28H26N6O/c1-19-9-7-13-22-17-23(28(35)29-25(19)22)26(33-16-8-14-21-12-5-6-15-24(21)33)27-30-31-32-34(27)18-20-10-3-2-4-11-20/h2-7,9-13,15,17,26H,8,14,16,18H2,1H3,(H,29,35)
- Stored Murcko scaffold
- n1nc(n(n1)Cc2ccccc2)C(c3cnc4ccccc4c3)N5c6ccccc6CCC5
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 462.547 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.399
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 17388220